PubChemLite - Phosphomethylphosphonic acid guanosyl ester (C11H17N5O10P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N

InChI

InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

InChIKey

OCJWYBKRHNXUME-KQYNXXCUSA-N

Compound name

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.05235	192.6
[M+Na]+	464.03429	196.3
[M-H]-	440.03779	187.4
[M+NH4]+	459.07889	195.1
[M+K]+	480.00823	197.5
[M+H-H2O]+	424.04233	181.6
[M+HCOO]-	486.04327	210.2
[M+CH3COO]-	500.05892	218.9
[M+Na-2H]-	462.01974	186.9
[M]+	441.04452	186.8
[M]-	441.04562	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.05235

192.6

[M+Na]+

464.03429

196.3

[M-H]-

440.03779

187.4

[M+NH4]+

459.07889

195.1

[M+K]+

480.00823

197.5

[M+H-H2O]+

424.04233

181.6

[M+HCOO]-

486.04327

210.2

[M+CH3COO]-

500.05892

218.9

[M+Na-2H]-

462.01974

186.9

[M]+

441.04452

186.8

[M]-

441.04562

186.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phosphomethylphosphonic acid guanosyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe